General information

PSI4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. It is very easy to use and has an optional Python interface.

How to Use

send_psi4

• To send PSI4 to the queue system use the send_psi4 utility. When executed,
  shows the command syntax, which is summarized below:
• send_psi4 JOBNAME NODES PROCS_PER_NODE TIME [ MEM ] [``Other queue options'' ]
  

  JOBNAME:	Is the name of the input with extension.
  NODES:	Number of nodes.
  PROCS:	Number of processors.
  TIME:	Time requested to the queue system, format hh:mm:ss.
  MEM:	Optional. Memory in Gb ( It will used 1GB/core if not set).
  [``Other Torque Options'' ]	Optional. There is the possibility to pass more variables to the queuing system. See examples below. More information about this options